4N7U
 
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4N7I
 | | Crystal Structure of Intracellular B30.2 Domain of BTN3A1 | | Descriptor: | BETA-MERCAPTOETHANOL, Butyrophilin subfamily 3 member A1, CHLORIDE ION, ... | | Authors: | Sandstrom, A, Adams, E.J. | | Deposit date: | 2013-10-15 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4015 Å) | | Cite: | The Intracellular B30.2 Domain of Butyrophilin 3A1 Binds Phosphoantigens to Mediate Activation of Human V gamma 9V delta 2 T Cells.
Immunity, 40, 2014
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1TAN
 | | TANDEM DNA, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(P*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*CP*A)-3'), DNA (5'-D(P*TP*GP*GP*AP*GP*CP*TP*G)-3') | | Authors: | Denisov, A, Sandstrom, A, Maltseva, T, Pyshnyi, D, Ivanova, E, Zarytova, V, Chattopadhyaya, J. | | Deposit date: | 1997-06-17 | | Release date: | 1997-09-17 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3').
J.Biomol.Struct.Dyn., 15, 1997
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2DAU
 | | DICKERSON-DREW DNA DODECAMER, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Denisov, A, Bekiroglu, S, Maltseva, T, Sandstrom, A, Altmann, K.-H, Egli, M, Chattopadhyaya, J. | | Deposit date: | 1998-01-20 | | Release date: | 1998-05-27 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | The solution conformation of a carbocyclic analog of the Dickerson-Drew dodecamer: comparison with its own X-ray structure and that of the NMR structure of the native counterpart.
J.Biomol.Struct.Dyn., 16, 1998
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3PGF
 | | Crystal structure of maltose bound MBP with a conformationally specific synthetic antigen binder (sAB) | | Descriptor: | GLYCEROL, IMIDAZOLE, Maltose-binding periplasmic protein, ... | | Authors: | Kossiakoff, A.A, Duguid, E.M, Sandstrom, A. | | Deposit date: | 2010-11-01 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Allosteric control of ligand-binding affinity using engineered conformation-specific effector proteins.
Nat.Struct.Mol.Biol., 18, 2011
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3GD8
 | | Crystal Structure of Human Aquaporin 4 at 1.8 and its Mechanism of Conductance | | Descriptor: | Aquaporin-4, GLYCEROL, octyl beta-D-glucopyranoside | | Authors: | Ho, J.D, Yeh, R, Sandstrom, A, Chorny, I, Harries, W.E.C, Robbins, R.A, Miercke, L.J.W, Stroud, R.M, Center for Structures of Membrane Proteins (CSMP) | | Deposit date: | 2009-02-23 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human aquaporin 4 at 1.8 A and its mechanism of conductance.
Proc.Natl.Acad.Sci.USA, 106, 2009
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1FOV
 | | GLUTAREDOXIN 3 FROM ESCHERICHIA COLI IN THE FULLY OXIDIZED FORM | | Descriptor: | GLUTAREDOXIN 3 | | Authors: | Nordstrand, K, Sandstrom, A, Aslund, F, Holmgren, A, Otting, G, Berndt, K.D. | | Deposit date: | 2000-08-29 | | Release date: | 2000-10-26 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | NMR structure of oxidized glutaredoxin 3 from Escherichia coli.
J.Mol.Biol., 303, 2000
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1DAU
 | | Analog of dickerson-drew DNA dodecamer with 6'-alpha-methyl carbocyclic thymidines, NMR, minimized average structure | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*(T32)P*(T32)P*CP*GP*CP*G)-3') | | Authors: | Denisov, A, Bekiroglu, S, Maltseva, T, Sandstrom, A, Altmann, K.-H, Egli, M, Chattopadhyaya, J. | | Deposit date: | 1998-01-21 | | Release date: | 1998-05-27 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The solution conformation of a carbocyclic analog of the Dickerson-Drew dodecamer: comparison with its own X-ray structure and that of the NMR structure of the native counterpart.
J.Biomol.Struct.Dyn., 16, 1998
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1ESS
 | | STEROID TETHERED DNA, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(P*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*CP*A)-3'), DNA (5'-D(P*TP*GP*GP*AP*GP*CP*TP*G)-3'), ... | | Authors: | Denisov, A, Sandstrom, A, Maltseva, T, Pyshnyi, D, Ivanova, E, Zarytova, V, Chattopadhyaya, J. | | Deposit date: | 1997-06-17 | | Release date: | 1997-09-17 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3').
J.Biomol.Struct.Dyn., 15, 1997
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4F8T
 | | Crystal Structure of the Human BTN3A3 Ectodomain | | Descriptor: | Butyrophilin subfamily 3 member A3 | | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | | Deposit date: | 2012-05-17 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.382 Å) | | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell response by CD277/Butryophilin (BTN3A)-specific antibodies
J.Biol.Chem., 287, 2012
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4F9L
 | | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the 20.1 Single Chain Antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 20.1 anti-BTN3A1 antibody fragment, Butyrophilin subfamily 3 member A1 | | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | | Deposit date: | 2012-05-18 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.1404 Å) | | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies
J.Biol.Chem., 287, 2012
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4F80
 | | Crystal Structure of the human BTN3A1 ectodomain | | Descriptor: | Butyrophilin subfamily 3 member A1 | | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | | Deposit date: | 2012-05-16 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.944 Å) | | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies
J.Biol.Chem., 287, 2012
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4F9P
 | | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the 103.2 Single Chain Antibody | | Descriptor: | 103.2 anti-BTN3A1 antibody fragment, Butyrophilin subfamily 3 member A1 | | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | | Deposit date: | 2012-05-19 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.519 Å) | | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies
J.Biol.Chem., 287, 2012
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4F8Q
 | | Crystal Structure of the Human BTN3A2 Ectodomain | | Descriptor: | Butyrophilin subfamily 3 member A2 | | Authors: | Palakodeti, A, Sandstrom, A, Sundaresan, L, Harly, C, Nedellec, S, Olive, D, Scotet, E, Bonneville, M, Adams, E.J. | | Deposit date: | 2012-05-17 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3789 Å) | | Cite: | The molecular basis for modulation of human V(gamma)9V(delta)2 T cell responses by CD277/Butyrophilin-3 (BTN3A)-specific antibodies
J.Biol.Chem., 287, 2012
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7NEO
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-02-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7NBT
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7O46
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | | Authors: | Talibov, V.O. | | Deposit date: | 2021-04-05 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7QBB
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 | | Descriptor: | 3C-like proteinase nsp5, 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-11-18 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B2U
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | | Descriptor: | (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B5Z
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 | | Descriptor: | 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-12-07 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B2J
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7AU4
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | | Descriptor: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-02 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B77
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-12-09 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7BIJ
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7PFM
 | | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | | Descriptor: | N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab | | Authors: | Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J. | | Deposit date: | 2021-08-11 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution
To Be Published
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